Calculating partition coefficients of small molecules in octanol/water and cyclohexane/water CC Bannan, G Calabró, DY Kyu, DL Mobley
Journal of chemical theory and computation 12 (8), 4015-4024, 2016
209 2016 Escaping atom types in force fields using direct chemical perception DL Mobley, CC Bannan, A Rizzi, CI Bayly, JD Chodera, VT Lim, NM Lim, ...
Journal of chemical theory and computation 14 (11), 6076-6092, 2018
205 * 2018 Development and benchmarking of open force field v1. 0.0—the parsley small-molecule force field Y Qiu, DGA Smith, S Boothroyd, H Jang, DF Hahn, J Wagner, CC Bannan, ...
Journal of chemical theory and computation 17 (10), 6262-6280, 2021
150 2021 Blind prediction of cyclohexane–water distribution coefficients from the SAMPL5 challenge CC Bannan, KH Burley, M Chiu, MR Shirts, MK Gilson, DL Mobley
Journal of computer-aided molecular design 30, 927-944, 2016
137 2016 Simulating Ru L3 -Edge X-ray Absorption Spectroscopy with Time-Dependent Density Functional Theory: Model Complexes and Electron Localization in Mixed … BE Van Kuiken, M Valiev, SL Daifuku, C Bannan, ML Strader, H Cho, ...
The Journal of Physical Chemistry A 117 (21), 4444-4454, 2013
70 2013 Toward learned chemical perception of force field typing rules C Zanette, CC Bannan, CI Bayly, J Fass, MK Gilson, MR Shirts, ...
Journal of chemical theory and computation 15 (1), 402-423, 2018
55 2018 Investigating vibrational anharmonic couplings in cyanide-bridged transition metal mixed valence complexes using two-dimensional infrared spectroscopy KM Slenkamp, MS Lynch, BE Van Kuiken, JF Brookes, CC Bannan, ...
The Journal of Chemical Physics 140 (8), 2014
32 2014 SAMPL6 challenge results from CC Bannan, DL Mobley, AG Skillman
Journal of computer-aided molecular design 32, 1165-1177, 2018
24 2018 Improving small molecule force fields by identifying and characterizing small molecules with inconsistent parameters JN Ehrman, VT Lim, CC Bannan, N Thi, DY Kyu, DL Mobley
Journal of computer-aided molecular design 35, 271-284, 2021
19 2021 Investigating vibrational relaxation in cyanide-bridged transition metal mixed-valence complexes using two-dimensional infrared and infrared pump-probe spectroscopies KM Slenkamp, MS Lynch, JF Brookes, CC Bannan, SL Daifuku, M Khalil
Structural Dynamics 3 (2), 2016
16 2016 ChemPer: An Open Source tool for automatically generating SMIRKS patterns CC Bannan, D Mobley
8 2019 openforce-field/openforcefields: Version 1.0. 0 “Parsley” Y Qiu, DGA Smith, S Boothroyd, J Wagner, CC Bannan, T Gokey, H Jang, ...
Zenodo, 2019
4 2019 Orion ® A Cloud‐Native Molecular Design Platform J Sørensen, CC Bannan, G Calabrò, V Jain, G Ovanesyan, A Smith, ...
Computational Drug Discovery: Methods and Applications 2, 579-615, 2024
3 2024 Improving Force Fields by Identifying and Characterizing Small Molecules with Parameter Inconsistencies JN Ehrman, CC Bannan, VT Lim, N Thi, DY Kyu, DL Mobley
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019
3 2019 Early Career perspectives from Large Pharma, Software, and start-up companies F Ruggiu, C Bannan, A Bootsma
Journal of Chemical Information and Modeling 62 (11), 2631-2638, 2022
2 2022 Crystal Structure Prediction of Drug Molecules in the Cloud: A Collaborative Blind Challenge Study CC Bannan, G Ovanesyan, TA Darden, AP Graves, CM Edge, L Russo, ...
Crystal Growth & Design, 2025
1 2025 Fitting improper torsion parameters for atomistic force fields J Maat, C Bannan, V Lim, D Mobley, B Tjanaka, LP Wang, C Bayly
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019
2019 Evaluating and Improving Computational Models for Physical Property Predictions CC Bannan
University of California, Irvine, 2019
2019 Automated chemical perception for force field parameterization C Bannan, C Bayly, M Gilson, LP Wang, M Shirts, J Chodera, D Mobley
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 256, 2018
2018 Improving Force Field Parameterization with Bayesian Inference for Chemical Perception CC Bannan, C Zanette, CI Bayly, J Fass, MK Gilson, MR Shirts, ...
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 254, 2017
2017 
David MobleyProfessor, University of California, IrvineПодтвержден адрес электронной почты в домене uci.edu